686 |
|
|
687 |
|
if (globals->haveThermalTime()){ |
688 |
|
info[i].thermalTime = globals->getThermalTime(); |
689 |
+ |
} |
690 |
+ |
|
691 |
+ |
info[i].resetIntegrator = 0; |
692 |
+ |
if( globals->haveResetTime() ){ |
693 |
+ |
info[i].resetTime = globals->getResetTime(); |
694 |
+ |
info[i].resetIntegrator = 1; |
695 |
|
} |
696 |
|
|
697 |
|
// check for the temperature set flag |
1349 |
|
int k; |
1350 |
|
|
1351 |
|
NVT<RealIntegrator>* myNVT = NULL; |
1352 |
< |
NPTi<RealIntegrator>* myNPTi = NULL; |
1352 |
> |
NPTi<NPT<RealIntegrator> >* myNPTi = NULL; |
1353 |
|
NPTf<RealIntegrator>* myNPTf = NULL; |
1354 |
|
NPTim<RealIntegrator>* myNPTim = NULL; |
1355 |
|
NPTfm<RealIntegrator>* myNPTfm = NULL; |
1389 |
|
case NPTi_ENS: |
1390 |
|
if (globals->haveZconstraints()){ |
1391 |
|
setupZConstraint(info[k]); |
1392 |
< |
myNPTi = new ZConstraint<NPTi<RealIntegrator> >(&(info[k]), the_ff); |
1392 |
> |
myNPTi = new ZConstraint<NPTi<NPT <RealIntegrator> > >(&(info[k]), the_ff); |
1393 |
|
} |
1394 |
|
else |
1395 |
< |
myNPTi = new NPTi<RealIntegrator>(&(info[k]), the_ff); |
1395 |
> |
myNPTi = new NPTi<NPT<RealIntegrator> >(&(info[k]), the_ff); |
1396 |
|
|
1397 |
|
myNPTi->setTargetTemp(globals->getTargetTemp()); |
1398 |
|
|